ChemSpider 2D Image | AH6809 | C17H14O5

AH6809

  • Molecular FormulaC17H14O5
  • Average mass298.290 Da
  • Monoisotopic mass298.084137 Da
  • ChemSpider ID106690

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33458-93-4 [RN]
6-Isopropoxy-9-oxo-9H-xanthen-2-carbonsäure [German] [ACD/IUPAC Name]
6-Isopropoxy-9-oxo-9H-xanthene-2-carboxylic acid [ACD/IUPAC Name]
6-isopropoxy-9-oxoxanthene-2-carboxylic acid
9H-Xanthene-2-carboxylic acid, 6-(1-methylethoxy)-9-oxo- [ACD/Index Name]
9-OXO-6-(PROPAN-2-YLOXY)-9H-XANTHENE-2-CARBOXYLIC ACID
Acide 6-isopropoxy-9-oxo-9H-xanthène-2-carboxylique [French] [ACD/IUPAC Name]
AH6809
MFCD08056083
[33458-93-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH 6809 [DBID]
AH-6809 [DBID]
NCGC00024721-01 [DBID]
Tocris-0671 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      DMSO 7 mg/Ml; Water <1 mg/mL MedChem Express HY-10418
      DMSO: 8 mg/ml MedChem Express HY-10418
      Soluble to 100 mM in 1.1eq. NaOH Tocris Bioscience 0671
      Soluble to 100 mM in 1.1eq. NaOH and to 100 mM in DMSO Tocris Bioscience 0671, 671
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 671
      AH 6809 is an EP and DP receptor antagonist with nearly equal affinity for the cloned human EP1, EP2, EP3-III, and DP1 receptors. MedChem Express
      AH 6809 is an EP and DP receptor antagonist with nearly equal affinity for the cloned human EP1, EP2, EP3-III, and DP1 receptors.; IC50 Value: ~3 nM (EC50 for calcium mobilization by PGE2) [1]; Target: EP/DP receptor; in vitro: AH6809also antagonized the aggregatory effect of U-46619 in whole blood (pA2 = 4.45). MedChem Express HY-10418
      AH 6809 is an EP and DP receptor antagonist with nearly equal affinity for the cloned human EP1, EP2, EP3-III, and DP1 receptors.;IC50 Value: ~3 nM (EC50 for calcium mobilization by PGE2) [1];Target: EP/DP receptor;In vitro: AH6809also antagonized the aggregatory effect of U-46619 in whole blood (pA2 = 4.45). However, concentrations of AH6809 up to 300 microM were without effect upon either ADP- or platelet activating factor (Paf)-induced aggregation (pA2 less than 3.5) [2]. Preincubation of control cells in 10(-4) M concentrations of AH6809 inhibited PGE2-induced activation of AC by greater than 80% without significant (P greater than .05) inhibition of basal activity by the antagonist [3].;In vivo: Exposure to a selective COX-2 inhibitor (SC58125) or an EP1/EP2 antagonist (AH6809), but not an EP4 antagonist (AH23848B), significantly reduced cell proliferation of esophageal explants in 24 hour-organ culture experiments [4]. Oral administration of the EP1 receptor antagonist, AH6 MedChem Express HY-10418
      Antagonist at prostaglandin EP1 (pA2 = 6.8) and EP2 (Ki = 350 nM) receptors. Also weakly inhibits DP receptors (pA2 = 4.45). Tocris Bioscience 0671, 671
      EP1 and EP2 receptor antagonist Tocris Bioscience 0671, 671
      GPCR/G protein MedChem Express HY-10418
      GPCR/G protein; MedChem Express HY-10418
      Prostaglandin Receptor MedChem Express HY-10418
      Prostanoid Receptors Tocris Bioscience 671

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 514.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 192.9±23.6 °C
Index of Refraction: 1.618
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 25.90
ACD/KOC (pH 5.5): 130.64
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.84
Polar Surface Area: 73 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 223.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-009  (Modified Grain method)
    Subcooled liquid VP: 3.43E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09189
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094558 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.580E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -10.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0530
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7093
   Biowin6 (MITI Non-Linear Model):   0.6220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1682
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.57E-005 Pa (3.43E-007 mm Hg)
  Log Koa (Koawin est  ): 15.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0656 
       Octanol/air (Koa) model:  760 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8169 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  346.1
      Log Koc:  2.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.497E+009  hours   (1.04E+008 days)
    Half-Life from Model Lake : 2.724E+010  hours   (1.135E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15e-005       4.02         1000       
   Water     9.36            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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